logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


ASINEX-ZINC04536340

 MMsINC code: MMs00349703
Type: Neutral
Formula: C20H18FN4+
SMILES:   Fc1cc(ccc1N1CCCC1)\C=C(/C#N)\c1[nH+]c2c([nH]1)cccc2
InChI:   InChI=1/C20H17FN4/c21-16-12-14(7-8-19(16)25-9-3-4-10-25)11-15(13-22)20-23-17-5-1-2-6-18(17)24-20/h1-2,5-8,11-12H,3-4,9-10H2,(H,23,24)/p+1/b15-11-

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=60.705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.39 g/mol  logS: -5.02102  SlogP: 3.78548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0788905  Sterimol/B1: 2.84019  Sterimol/B2: 3.54513  Sterimol/B3: 3.67214
  Sterimol/B4: 9.08805  Sterimol/L: 15.4201 
 
 Surface and Volume Properties
  Accessible surface: 587.23  Positive charged surface: 384.004  Negative charged surface: 203.225  Volume: 324.25
  Hydrophobic surface: 460.928  Hydrophilic surface: 126.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00349704
ASINEX-ZINC04536340